General Information of the Compound
Compound ID
CP0387890
Compound Name
2-[(2R,5R)-5-[2-(5-fluoro-2-methoxyphenyl)ethyl]oxolan-2-yl]ethanamine
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Structure
Formula
C15H22FNO2
Molecular Weight
267.344
Canonical SMILES
COc1ccc(F)cc1CC[C@@H]1CC[C@H](CCN)O1
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InChI
InChI=1S/C15H22FNO2/c1-18-15-7-3-12(16)10-11(15)2-4-13-5-6-14(19-13)8-9-17/h3,7,10,13-14H,2,4-6,8-9,17H2,1H3/t13-,14-/m1/s1
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InChIKey
FOEJRTWJHDIANT-ZIAGYGMSSA-N
Physicochemical Property
logP
2.6633
Rotatable Bonds
6
Heavy Atom Count
19
Polar Areas
44.48
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
19

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 44590725
ChEMBL ID
CHEMBL460406
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00884, Sodium-dependent dopamine transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 36710 nM
   TI
   LI
   LO
   TS
2
Ki = 16370 nM
   TI
   LI
   LO
   TS
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 3101 nM
   TI
   LI
   LO
   TS
2
Ki = 12100 nM
   TI
   LI
   LO
   TS
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 17.5 nM
   TI
   LI
   LO
   TS
2
Ki = 19.3 nM
   TI
   LI
   LO
   TS